N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 385490
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c12nc(cn1CCS2)CNC(=O)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCc1nc2n(c1)CCS2
• InChI: InChI=1S/C19H24N4OS/c24-18(20-12-17-13-23-10-11-25-19(23)21-17)14-22-8-6-16(7-9-22)15-4-2-1-3-5-15/h1-5,13,16H,6-12,14H2,(H,20,24)
• InChIKey: JQKHEWKWCQVJCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(4-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.7230215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13899998
• LogD (pH = 7.4): 1.7975858
• Log P: 2.1484833
• 摩尔折射率: 101.9855 cm^3
• 极化性: 39.334282 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.99
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5